propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate

C21H22F4N2O2 — CID 11517128

About propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate

propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 11517128) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 11517128
• Molecular Formula: C21H22F4N2O2
• Molecular Weight: 410.41 g/mol
• Exact Mass: 410.16
• IUPAC Name: propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCCOC(=O)C1=C(CCC)NC(C)=C(C#N)C1c1ccc(F)cc1C(F)(F)F
• InChI: InChI=1S/C21H22F4N2O2/c1-4-6-17-19(20(28)29-9-5-2)18(15(11-26)12(3)27-17)14-8-7-13(22)10-16(14)21(23,24)25/h7-8,10,18,27H,4-6,9H2,1-3H3
• InChIKey: LJINTJIBBNZNGX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.41
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate (CID 11517128) is propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate is CCCOC(=O)C1=C(CCC)NC(C)=C(C#N)C1c1ccc(F)cc1C(F)(F)F.

What is the InChIKey of propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is LJINTJIBBNZNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-4-6-17-19(20(28)29-9-5-2)18(15(11-26)12(3)27-17)14-8-7-13(22)10-16(14)21(23,24)25/h7-8,10,18,27H,4-6,9H2,1-3H3.

What are the key properties of propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?

propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11517128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).